4E46
 
 | | Structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA in complex with 2-propanol | | 分子名称: | ACETATE ION, CHLORIDE ION, Haloalkane dehalogenase, ... | | 著者 | Stsiapanava, A, Chaloupkova, R, Damborsky, J, Kuta Smatanova, I. | | 登録日 | 2012-03-12 | | 公開日 | 2013-03-13 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Expansion of access tunnels and active-site cavities influence activity of haloalkane dehalogenases in organic cosolvents.
Chembiochem, 14, 2013
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2W72
 | | DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE | | 分子名称: | HUMAN HEMOGLOBIN A, PHOSPHATE ION, POTASSIUM ION, ... | | 著者 | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | | 登録日 | 2008-12-19 | | 公開日 | 2009-04-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Pattern of Cavities in Globins: The Case of Human Hemoglobin.
Biopolymers, 91, 2009
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2W6V
 | | Structure of Human deoxy Hemoglobin A in complex with Xenon | | 分子名称: | GLYCEROL, HEMOGLOBIN SUBUNIT ALPHA, HEMOGLOBIN SUBUNIT BETA, ... | | 著者 | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | | 登録日 | 2008-12-19 | | 公開日 | 2009-04-28 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Pattern of Cavities in Globins: The Case of Human Hemoglobin.
Biopolymers, 91, 2009
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7TJC
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2AQD
 | | cytochrome c peroxidase (CCP) in complex with 2,5-diaminopyridine | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-17 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS2
 | | cytochrome c peroxidase in complex with 2-iminopiperidine | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PIPERIDIN-2-IMINE, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS4
 | | cytochrome c peroxidase in complex with 3-fluorocatechol | | 分子名称: | 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, mitochondrial, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2ANZ
 | | cytochrome c peroxidase in complex with 2,6-diaminopyridine | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-11 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS3
 | | cytochrome c peroxidase in complex with phenol | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PHENOL, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS6
 | | cytochrome c peroxidase in complex with cyclopentylamine | | 分子名称: | CYCLOPENTANAMINE, Cytochrome c peroxidase, mitochondrial, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS1
 | | cytochrome c peroxidase in complex with thiopheneamidine | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUT
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-4-picoline | | 分子名称: | 4-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUP
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-5-picoline | | 分子名称: | 5-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUN
 | | Cytochrome c peroxidase (CCP) in complex with 2,4-diaminopyrimidine | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE-2,4-DIAMINE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUU
 | | Cytochrome c peroxidase (CCP) in complex with 1H-imidazol-2-ylmethanol | | 分子名称: | 1H-IMIDAZOL-2-YLMETHANOL, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUQ
 | | Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine | | 分子名称: | 1-THIEN-3-YLMETHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUR
 | | Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, PYRIDIN-4-YLMETHANOL, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUO
 | | Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine | | 分子名称: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUS
 | | Cytochrome c peroxidase (CCP) in complex with benzylamine | | 分子名称: | BENZYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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8ENJ
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1BG9
 | | BARLEY ALPHA-AMYLASE WITH SUBSTRATE ANALOGUE ACARBOSE | | 分子名称: | 1,4-ALPHA-D-GLUCAN GLUCANOHYDROLASE, 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ... | | 著者 | Kadziola, A, Haser, R. | | 登録日 | 1998-06-05 | | 公開日 | 1999-06-15 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Molecular structure of a barley alpha-amylase-inhibitor complex: implications for starch binding and catalysis.
J.Mol.Biol., 278, 1998
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7S6Z
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S70
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S6Y
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S71
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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